(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 347243
• Molecular Formular: C29H31F2N3O4
• Molecular Mass: 523.5709464
• Monoisotopic Mass: 523.22826293
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C29H31F2N3O4/c1-37-26-12-5-20(13-27(26)38-2)16-34-17-21(28(35)32-15-19-3-6-23(30)7-4-19)14-22(18-34)29(36)33-25-10-8-24(31)9-11-25/h3-13,21-22H,14-18H2,1-2H3,(H,32,35)(H,33,36)/t21-,22+/m0/s1
• InChIKey: JXDHTTNXVFCPMK-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-1-(3,4-dimethoxybenzyl)-N-(4-fluorobenzyl)-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1570522
• LogD (pH = 7.4): 2.900195
• Log P: 4.0678825
• Molar Refractivity: 141.8825 cm^3
• Polarizability: 53.674393 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.36
• LOG S: -4.58
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7